MMsINC Database Search


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MMsINC code: MMs00793765

Type: Ionized
Formula: C₁₈H₁₆NO₆-

SMILES:

O(CC(=O)Nc1ccc(OC(=O)C)cc1C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C18H17NO6/c1-11-5-3-4-6-16(11)24-10-17(21)19-15-8-7-13(25-12(2)20)9-14(15)18(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2162 kcal/mol

Physical Properties
Molecular Weight: 342.327 g/mol	logS: -4.17553	SlogP: 1.30132	Reactive groups: 0

Topological Properties
Globularity: 0.00953142	Sterimol/B1: 2.05022	Sterimol/B2: 2.42566	Sterimol/B3: 3.45605
Sterimol/B4: 8.04995	Sterimol/L: 19.5907

Surface and Volume Properties
Accessible surface: 601.126	Positive charged surface: 324.278	Negative charged surface: 276.848	Volume: 311.875
Hydrophobic surface: 441.072	Hydrophilic surface: 160.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00793764
CHEMBRIDGE-ZINC04824134